N-[3-(4-{[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]ethane-1-sulfonamide

• ChemBase编号: 420417
• 分子式: C24H31N5O2S
• 平均质量: 453.60024
• 单一同位素质量: 453.21984626
• SMILES: S(=O)(=O)(Nc1cc(N2CCC(CC2)NCCc2cn(nc2)c2ccccc2)ccc1)CC
• Canonical SMILES: CCS(=O)(=O)Nc1cccc(c1)N1CCC(CC1)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C24H31N5O2S/c1-2-32(30,31)27-22-7-6-10-24(17-22)28-15-12-21(13-16-28)25-14-11-20-18-26-29(19-20)23-8-4-3-5-9-23/h3-10,17-19,21,25,27H,2,11-16H2,1H3
• InChIKey: MHAUKUYNMYXFNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]ethane-1-sulfonamide
• IUPAC传统名: N-[3-(4-{[2-(1-phenylpyrazol-4-yl)ethyl]amino}piperidin-1-yl)phenyl]ethanesulfonamide
• 别名: N-[3-(4-{[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]amino}-1-piperidinyl)phenyl]ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.475456
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5163582
• LogD (pH = 7.4): 0.24041705
• Log P: 2.2927873
• 摩尔折射率: 129.9279 cm^3
• 极化性: 50.73746 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.92
• LOG S: -5.41
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7